Ab initio quantum mechanical study of the O(~1D) formation in the photolysis of ozone between 300 and 330 nm

Grebenshchikov S.Y.; Rosenwaks S.

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Ab initio quantum mechanical study of the O(~1D) formation in the photolysis of ozone between 300 and 330 nm

机译：从头到尾的300-330 nm臭氧光解过程中O（〜1D）形成的量子力学研究

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Spin-allowed production of O(~1D) in the near-UV photolysis of ozone is studied using ab initio potential energy surfaces and quantum mechanics. The O(~1D) quantum yield, reconstructed from the absolute cross sections for eight initial vibrational states in the ground electronic state, is shown to agree with the measurements in a broad range of photolysis wavelengths and temperatures. Relative contributions of one- and two-quantum stretching and bending initial excitations are quantified, with the contribution of the antisymmetric stretch being dominant for λ < 330 nm. Large scale structures in the low-resolution quantum yield are shown to reflect excitations in the high-frequency short bond stretch in the upper electronic state. Spin-forbidden contribution to the O(~1D) quantum yield at wavelengths λ > 320 nm is estimated using ab initio energies of the triplet states and their spin-orbit couplings.

机译：利用从头算势能面和量子力学研究了臭氧在近紫外光解中自旋产生的O（〜1D）。从基态电子状态的八个初始振动状态的绝对截面重建的O（〜1D）量子产率显示出与在宽范围的光解波长和温度下的测量结果一致。量化了一个和两个量子拉伸和弯曲初始激发的相对贡献，其中反对称拉伸的贡献在λ<330 nm时占主导。低分辨率量子产率的大规模结构显示出在高电子态的高频短键拉伸中反映了激发。使用三重态的从头算能量及其自旋轨道耦合估计了在波长λ> 320 nm时对O（〜1D）量子产率的自旋禁止贡献。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2010年第36期|共11页
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Grebenshchikov S.Y.; Rosenwaks S.;
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1. Ab initio quantum mechanical study of the O(~1D) formation in the photolysis of ozone between 300 and 330 nm [J] . Grebenshchikov S.Y., Rosenwaks S. The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2010,第36期

机译：从头到尾的300-330 nm臭氧光解过程中O（〜1D）形成的量子力学研究
2. Ab Initio Quantum Mechanical and Molecular Dynamical Study of Intra- and Intermolecular Anhydride Formation [J] . Mikael Perakyla, Peter A. Kollman The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 1999,第40期

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8. A FLASH PHOTOLYSIS –RESONANCE FLUORESCENCE STUDY OF THE FORMATION OF O(1D) IN THE PHOTOLYSIS OF WATER AND REACTION OF O(1D) WITH H2, Ar AND He [R] . LOUIS J. STIEF, WALTER A. PAYNE, R. BRUCE KLEMM 1974

机译：水（O）和O（1D）与H2，ar和He反应生成O（1D）的闪光光致 - 荧光光谱研究

Ab initio quantum mechanical study of the O(~1D) formation in the photolysis of ozone between 300 and 330 nm

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